2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile

• ChemBase编号: 730796
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C1(=O)N(CC2(O1)CCN(c1c(C#N)cccn1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCC2(CC1)OC(=O)N(C2)CCN1CCC(C1)N(C)C
• InChI: InChI=1S/C21H30N6O2/c1-24(2)18-5-9-25(15-18)12-13-27-16-21(29-20(27)28)6-10-26(11-7-21)19-17(14-22)4-3-8-23-19/h3-4,8,18H,5-7,9-13,15-16H2,1-2H3
• InChIKey: QUJDVYWTQUMWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)pyridine-3-carbonitrile
• 别名: 2-(3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5259564
• LogD (pH = 7.4): -1.1631643
• Log P: 0.92489725
• 摩尔折射率: 112.2361 cm^3
• 极化性: 42.8057 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5